(4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate

C26H28O6 — CID 91016261

IUPAC(4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate
SMILESCc1ccc(/C=C/COO[C@H]2CO[C@@H]3/C(=C/C(=O)OCc4ccc(C)cc4)CO[C@H]23)cc1
InChIInChI=1S/C26H28O6/c1-18-5-9-20(10-6-18)4-3-13-31-32-23-17-30-25-22(16-29-26(23)25)14-24(27)28-15-21-11-7-19(2)8-12-21/h3-12,14,23,25-26H,13,15-17H2,1-2H3/b4-3+,22-14+/t23-,25+,26+/m0/s1
InChIKeyKWATXIMFJULUFG-UEEJWDJNSA-N
MW436.50 g/mol
LogP4.10
Rot. Bonds8

About (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate

(4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate (PubChem CID 91016261) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate
PubChem CID91016261
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name(4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate
SMILESCc1ccc(/C=C/COO[C@H]2CO[C@@H]3/C(=C/C(=O)OCc4ccc(C)cc4)CO[C@H]23)cc1
InChIInChI=1S/C26H28O6/c1-18-5-9-20(10-6-18)4-3-13-31-32-23-17-30-25-22(16-29-26(23)25)14-24(27)28-15-21-11-7-19(2)8-12-21/h3-12,14,23,25-26H,13,15-17H2,1-2H3/b4-3+,22-14+/t23-,25+,26+/m0/s1
InChIKeyKWATXIMFJULUFG-UEEJWDJNSA-N
XLogP4.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-methylphenyl)prop-2-enoate
CID 59642234
[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 58234126
[(3aR,6S,6aS)-6-[(E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enoate
CID 59824568
[(3R,3aR,6S,6aS)-6-[(E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enoate
CID 88897827
[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate
CID 59915667
[(3R,3aR,6R,6aR)-6-[3-(4-methylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methylphenyl)prop-2-enoate
CID 59076001
[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174114735
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174261069
methyl formate;(4-methylphenyl)methyl acetate
CID 143607807
bis([(3aR,6S,6aS)-6-[[4-[(4-methylcyclohexyl)methyl]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(4-methylcyclohexyl)methyl]benzoate);[(3R,3aR,6S,6aS)-6-[(E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enoate;1-[(4-ethylphenyl)methyl]-4-[(4-methylphenyl)methyl]benzene;methane;[(1R,2R)-2-[4-[(4-methylcyclohexyl)methyl]benzoyl]oxy-1,2-diphenylethyl] 4-[(4-methylcyclohexyl)methyl]benzoate;methyl 4-ethylbenzoate;1-methyl-4-[[4-[3-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]propyl]cyclohexyl]methyl]cyclohexane;[4-(4-methylphenyl)phenyl] 4-ethylbenzoate
CID 162001802
[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
CID 91292509

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate?
The IUPAC name of (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate (CID 91016261) is (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate.
What is the SMILES notation for (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate?
The canonical SMILES for (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate is Cc1ccc(/C=C/COO[C@H]2CO[C@@H]3/C(=C/C(=O)OCc4ccc(C)cc4)CO[C@H]23)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate?
The InChIKey is KWATXIMFJULUFG-UEEJWDJNSA-N. The full InChI is InChI=1S/C26H28O6/c1-18-5-9-20(10-6-18)4-3-13-31-32-23-17-30-25-22(16-29-26(23)25)14-24(27)28-15-21-11-7-19(2)8-12-21/h3-12,14,23,25-26H,13,15-17H2,1-2H3/b4-3+,22-14+/t23-,25+,26+/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate?
(4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate has a molecular weight of 436.50 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate is sourced from PubChem (CID 91016261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).